Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$
We present here a small review on our exhaustive theoretical study of point defects in a MoS$_{{2}}$ monolayer. Using Density Functional Theory (DFT), we characterize structurally and electronically different kinds of defects based on S and Mo vacancies, as well as their antisites. In combination wi...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Académie des sciences
2021-05-01
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| Series: | Comptes Rendus. Physique |
| Subjects: | |
| Online Access: | https://comptes-rendus.academie-sciences.fr/physique/articles/10.5802/crphys.72/ |
| _version_ | 1797651366511902720 |
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| author | González, César Dappe, Yannick J. |
| author_facet | González, César Dappe, Yannick J. |
| author_sort | González, César |
| collection | DOAJ |
| description | We present here a small review on our exhaustive theoretical study of point defects in a MoS$_{{2}}$ monolayer. Using Density Functional Theory (DFT), we characterize structurally and electronically different kinds of defects based on S and Mo vacancies, as well as their antisites. In combination with a Keldysh–Green formalism, we model the corresponding Scanning Tunneling Microscopy (STM) images. Also, we determine the forces to be compared with Atomic Force Microscopy (AFM) measurements, and explore the possibilities of molecular adsorption. Our method, as a support to experimental measurements allows to clearly discriminate the different types of defects. Finally, we present very recent results on lateral conductance calculations of defective MoS$_{{2}}$ nanoribbons. All these findings pave the way to novel applications in nanoelectronics or gas sensors, and show the need to further explore these new systems. |
| first_indexed | 2024-03-11T16:14:57Z |
| format | Article |
| id | doaj.art-2970405e315141a99e0fc7128481cf82 |
| institution | Directory Open Access Journal |
| issn | 1878-1535 |
| language | English |
| last_indexed | 2024-03-11T16:14:57Z |
| publishDate | 2021-05-01 |
| publisher | Académie des sciences |
| record_format | Article |
| series | Comptes Rendus. Physique |
| spelling | doaj.art-2970405e315141a99e0fc7128481cf822023-10-24T14:21:56ZengAcadémie des sciencesComptes Rendus. Physique1878-15352021-05-0122S4234110.5802/crphys.7210.5802/crphys.72Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$González, César0https://orcid.org/0000-0001-5118-3597Dappe, Yannick J.1https://orcid.org/0000-0002-1358-3474Departamento de Física de Materiales, Universidad Complutense de Madrid, E-28040 Madrid, Spain; Instituto de Magnetismo Aplicado UCM-ADIF, Vía de Servicio A-6, 900, E-28232 Las Rozas de Madrid, SpainSPEC, CEA, CNRS, Université Paris-Saclay, CEA Saclay, 91191 Gif-sur-Yvette Cedex, FranceWe present here a small review on our exhaustive theoretical study of point defects in a MoS$_{{2}}$ monolayer. Using Density Functional Theory (DFT), we characterize structurally and electronically different kinds of defects based on S and Mo vacancies, as well as their antisites. In combination with a Keldysh–Green formalism, we model the corresponding Scanning Tunneling Microscopy (STM) images. Also, we determine the forces to be compared with Atomic Force Microscopy (AFM) measurements, and explore the possibilities of molecular adsorption. Our method, as a support to experimental measurements allows to clearly discriminate the different types of defects. Finally, we present very recent results on lateral conductance calculations of defective MoS$_{{2}}$ nanoribbons. All these findings pave the way to novel applications in nanoelectronics or gas sensors, and show the need to further explore these new systems.https://comptes-rendus.academie-sciences.fr/physique/articles/10.5802/crphys.72/Electronic structureDefectsMoS$_{{2}}$DFTSTM/AFMMolecular adsorption |
| spellingShingle | González, César Dappe, Yannick J. Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$ Comptes Rendus. Physique Electronic structure Defects MoS$_{{2}}$ DFT STM/AFM Molecular adsorption |
| title | Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$ |
| title_full | Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$ |
| title_fullStr | Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$ |
| title_full_unstemmed | Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$ |
| title_short | Theoretical approach to point defects in a single transition metal dichalcogenide monolayer: conductance and force calculations in MoS$_{{2}}$ |
| title_sort | theoretical approach to point defects in a single transition metal dichalcogenide monolayer conductance and force calculations in mos 2 |
| topic | Electronic structure Defects MoS$_{{2}}$ DFT STM/AFM Molecular adsorption |
| url | https://comptes-rendus.academie-sciences.fr/physique/articles/10.5802/crphys.72/ |
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